N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide

C25H18FN3O4S — CID 44582237

IUPACN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide
SMILESCOc1cc2nccc(Oc3ccc4nc(NC(=O)c5ccc(F)cc5)sc4c3)c2cc1OC
InChIInChI=1S/C25H18FN3O4S/c1-31-21-12-17-19(13-22(21)32-2)27-10-9-20(17)33-16-7-8-18-23(11-16)34-25(28-18)29-24(30)14-3-5-15(26)6-4-14/h3-13H,1-2H3,(H,28,29,30)
InChIKeySRRYQFIUUUZPJQ-UHFFFAOYSA-N
MW475.50 g/mol
LogP6.05
Rot. Bonds6

About N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide

N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide (PubChem CID 44582237) has the molecular formula C25H18FN3O4S and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide
PubChem CID44582237
Molecular FormulaC25H18FN3O4S
Molecular Weight475.50 g/mol
Exact Mass475.10
IUPAC NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide
SMILESCOc1cc2nccc(Oc3ccc4nc(NC(=O)c5ccc(F)cc5)sc4c3)c2cc1OC
InChIInChI=1S/C25H18FN3O4S/c1-31-21-12-17-19(13-22(21)32-2)27-10-9-20(17)33-16-7-8-18-23(11-16)34-25(28-18)29-24(30)14-3-5-15(26)6-4-14/h3-13H,1-2H3,(H,28,29,30)
InChIKeySRRYQFIUUUZPJQ-UHFFFAOYSA-N
XLogP6.05
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide (CID 44582237) is N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide is COc1cc2nccc(Oc3ccc4nc(NC(=O)c5ccc(F)cc5)sc4c3)c2cc1OC.
What is the InChIKey of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
The InChIKey is SRRYQFIUUUZPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O4S/c1-31-21-12-17-19(13-22(21)32-2)27-10-9-20(17)33-16-7-8-18-23(11-16)34-25(28-18)29-24(30)14-3-5-15(26)6-4-14/h3-13H,1-2H3,(H,28,29,30).
What are the key properties of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide has a molecular weight of 475.50 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 44582237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).